Molecule card · MolClass #151234

[O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc2oc3CC(C)(C)CC(=O)c3c2c1

[O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc2oc3CC(C)(C)CC(=O)c3c2c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 151234
InChIKey: ABZYCZQNJZOQIN-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=3C=C(C=CC3OC2CC(C)(C)C1)NS(=O)(=O)C4=CC(=CC=C4Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H17ClN2O6S/c1-20(2)9-15(24)19-13-7-11(3-6-16(13)29-17(19)10-20)22-30(27,28)18-8-12(23(25)26)4-5-14(18)21/h3-8,22H,9-10H2,1-2H3
Stored Murcko scaffold: o1c2ccc(cc2c3[CH]CCCc13)NSc4ccccc4

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1165300#18272
CC1(C)CC(=O)c2c(C1)oc1ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12#151072

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 127.9 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 448.879 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.538; CDK 2.12 · 2026-10-29

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.5%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 88.6%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.3%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 71.8%

Recorded 2026-10-29

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-29

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-29

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 92.7%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 95.1%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-29

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

Recorded 2026-10-29

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 23.9%

Recorded 2026-10-29

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.